General Information of the Compound
Compound ID
CP0382826
Compound Name
N-(1-adamantyl)-2-tert-butyl-4-methyl-1,3-thiazole-5-carboxamide
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Structure
Formula
C19H28N2OS
Molecular Weight
332.513
Canonical SMILES
Cc1nc(sc1C(=O)NC12CC3CC(CC(C3)C1)C2)C(C)(C)C
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InChI
InChI=1S/C19H28N2OS/c1-11-15(23-17(20-11)18(2,3)4)16(22)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h12-14H,5-10H2,1-4H3,(H,21,22)
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InChIKey
KZPAMVWVULWRAC-UHFFFAOYSA-N
Physicochemical Property
logP
4.44762
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
41.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 155565172
ChEMBL ID
CHEMBL4579868
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000883 HTLA Homo sapiens (Human)  1
1
EC50 > 30000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 395 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000883 HTLA Homo sapiens (Human)  2
1
EC50 = 3981 nM
   TI
   LI
   LO
   TS
2
EC50 > 30000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS